ethyl 6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylate

C35H29F3N6O4 — CID 15005372

IUPACethyl 6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1OC(F)(F)F
InChIInChI=1S/C35H29F3N6O4/c1-4-47-34(46)31-30(24-9-5-6-10-27(24)48-35(36,37)38)29(33(45)43-28-11-7-8-17-40-28)20(2)41-32(31)22-12-14-23(15-13-22)44-21(3)42-25-19-39-18-16-26(25)44/h5-19,30,41H,4H2,1-3H3,(H,40,43,45)
InChIKeyMUJJGQROWINHQJ-UHFFFAOYSA-N
MW654.65 g/mol
LogP6.60
Rot. Bonds8

About ethyl 6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylate

ethyl 6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylate (PubChem CID 15005372) has the molecular formula C35H29F3N6O4 and a molecular weight of 654.65 g/mol. Its IUPAC name is ethyl 6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylate
PubChem CID15005372
Molecular FormulaC35H29F3N6O4
Molecular Weight654.65 g/mol
Exact Mass654.22
IUPAC Nameethyl 6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1OC(F)(F)F
InChIInChI=1S/C35H29F3N6O4/c1-4-47-34(46)31-30(24-9-5-6-10-27(24)48-35(36,37)38)29(33(45)43-28-11-7-8-17-40-28)20(2)41-32(31)22-12-14-23(15-13-22)44-21(3)42-25-19-39-18-16-26(25)44/h5-19,30,41H,4H2,1-3H3,(H,40,43,45)
InChIKeyMUJJGQROWINHQJ-UHFFFAOYSA-N
XLogP6.60
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.65
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 134214787
US10087188, Example 172
CID 121455794
3-(2-Methoxyphenyl)-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 10739279
4-(6-amino-2-pyridin-3-ylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 134214670
US10087188, Example 100
CID 121454976
US10087188, Example 22
CID 121455510
US10087188, Example 135
CID 121455520
US10087188, Example 67
CID 121455525
US10087188, Example 108
CID 121455546
US10087188, Example 66
CID 121455590
US10087188, Example 63
CID 121455598
US10087188, Example 72
CID 121455708

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylate (CID 15005372) is ethyl 6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1OC(F)(F)F.
What is the InChIKey of ethyl 6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylate?
The InChIKey is MUJJGQROWINHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N6O4/c1-4-47-34(46)31-30(24-9-5-6-10-27(24)48-35(36,37)38)29(33(45)43-28-11-7-8-17-40-28)20(2)41-32(31)22-12-14-23(15-13-22)44-21(3)42-25-19-39-18-16-26(25)44/h5-19,30,41H,4H2,1-3H3,(H,40,43,45).
What are the key properties of ethyl 6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylate?
ethyl 6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylate has a molecular weight of 654.65 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-4-[2-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 15005372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).